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Compile Data Set for Download or QSAR

Found 11580 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1 (BACE1)'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398475
PNG
(CHEMBL2179131)
Show SMILES CC(C)CNC(=O)[C@@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)[C@H](C)O |r|
Show InChI InChI=1S/C35H47N5O6S/c1-23(2)21-37-35(44)32(25(4)41)36-22-30(17-26-13-9-7-10-14-26)39-34(43)29-18-28(19-31(20-29)40(5)47(6,45)46)33(42)38-24(3)27-15-11-8-12-16-27/h7-16,18-20,23-25,30,32,36,41H,17,21-22H2,1-6H3,(H,37,44)(H,38,42)(H,39,43)/t24-,25+,30+,32+/m1/s1
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0.0170n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398472
PNG
(CHEMBL2179138)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C(C)(C)Cn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C35H51N5O5S/c1-8-13-30(41)31(34(43)37-19-23(3)4)36-20-27(16-24-14-11-10-12-15-24)38-33(42)26-17-28-25(9-2)21-40-22-35(5,6)46(44,45)39(7)29(18-26)32(28)40/h10-12,14-15,17-18,21,23,27,30-31,36,41H,8-9,13,16,19-20,22H2,1-7H3,(H,37,43)(H,38,42)/t27-,30-,31-/m0/s1
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0.0360n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of BACE1


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120 -58.9n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231938
PNG
((2,5-dimethyloxazol-4-yl)methyl (R)-1-((4S,5S,7R)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)12-21(24(36)13-18(5)26(37)34-25(17(3)4)28(39)35-30(8,9)10)32-27(38)23(15-45(11,41)42)33-29(40)43-14-22-19(6)44-20(7)31-22/h16-18,21,23-25,36H,12-15H2,1-11H3,(H,32,38)(H,33,40)(H,34,37)(H,35,39)/t18-,21+,23+,24+,25+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Binding affinity to recombinant memapsin 2


Bioorg Med Chem Lett 18: 1031-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.028
BindingDB Entry DOI: 10.7270/Q2513XZC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16254
PNG
((2,5-dimethyl-1,3-oxazol-4-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCc1nc(C)oc1C)C(C)C |r|
Show InChI InChI=1S/C30H53N5O9S/c1-16(2)11-22(25(36)12-19(7)27(37)35-26(18(5)6)29(39)31-13-17(3)4)33-28(38)24(15-45(10,41)42)34-30(40)43-14-23-20(8)44-21(9)32-23/h16-19,22,24-26,36H,11-15H2,1-10H3,(H,31,39)(H,33,38)(H,34,40)(H,35,37)/t19-,22+,24+,25+,26+/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50042296
PNG
(CHEMBL3352906)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@@H](C)Cc1nc(C)cs1)C(C)C |r|
Show InChI InChI=1/C35H62N6O7S/c1-19(2)13-25(27(42)14-22(7)31(44)41-29(21(5)6)33(46)36-16-20(3)4)39-32(45)26(17-37-34(47)48-35(10,11)12)40-30(43)23(8)15-28-38-24(9)18-49-28/h18-23,25-27,29,42H,13-17H2,1-12H3,(H,36,46)(H,37,47)(H,39,45)(H,40,43)(H,41,44)/t22-,23+,25+,26+,27+,29+/s2
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0.25n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300 -56.5n/an/an/an/an/a4.537



Purdue University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Am Chem Soc 128: 5310-1 (2006)


Article DOI: 10.1021/ja058636j
BindingDB Entry DOI: 10.7270/Q26W98BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16253
PNG
((3,5-dimethyl-1H-pyrazol-1-yl)methyl N-[(1R)-1-{[(...)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)OCn1nc(C)cc1C)C(C)C |r|
Show InChI InChI=1S/C30H54N6O8S/c1-17(2)11-23(25(37)12-20(7)27(38)34-26(19(5)6)29(40)31-14-18(3)4)32-28(39)24(15-45(10,42)43)33-30(41)44-16-36-22(9)13-21(8)35-36/h13,17-20,23-26,37H,11-12,14-16H2,1-10H3,(H,31,40)(H,32,39)(H,33,41)(H,34,38)/t20-,23+,24+,25+,26+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50155999
PNG
(CHEMBL363255 | Glu-Leu-Asp-Leu-(CHOH-CH2)-Ala-Ala-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)C(O)CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N8O16/c1-22(2)17-29(49-43(66)31(20-36(59)60)51-42(65)30(18-23(3)4)50-40(63)27(46)13-15-34(55)56)38(61)33(54)21-47-25(7)39(62)53-37(24(5)6)44(67)48-28(14-16-35(57)58)41(64)52-32(45(68)69)19-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,47,54H,13-21,46H2,1-7H3,(H,48,67)(H,49,66)(H,50,63)(H,51,65)(H,52,64)(H,53,62)(H,55,56)(H,57,58)(H,59,60)(H,68,69)/t25-,27-,28-,29-,30-,31-,32-,33?,37-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



University of Zürich

Curated by ChEMBL


Assay Description
Binding affinity towards Beta-secretase determined using continuum electrostatics solvation


J Med Chem 47: 5791-7 (2004)


Article DOI: 10.1021/jm049726m
BindingDB Entry DOI: 10.7270/Q2NG4Q3W
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Universidad de Santiago de Compostela

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 ectodomain (1 to 460 amino acids) assessed as inhibition of proteolytic cleavage of Rhodamine-EVNLDAEFK-Quenche...


J Med Chem 54: 3081-5 (2011)


Article DOI: 10.1021/jm101568y
BindingDB Entry DOI: 10.7270/Q20C4W7T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50210579
PNG
((2S,5S,8S,11R,13S,14S,17S,20S,23S)-23-amino-2-benz...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32+,33+,37+/m1/s1
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0.310n/an/an/an/an/an/an/an/a



Instituto de Biologia Experimental e Tecnol£gica

Curated by ChEMBL


Assay Description
Inhibition of active BACE1 (unknown origin)


J Med Chem 58: 5408-18 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00658
BindingDB Entry DOI: 10.7270/Q2HX1FDQ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50152290
PNG
((2R,5S)-5-[(S)-2-((2R,4S,5S)-5-{(S)-2-[(S)-2-((S)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H70N6O15/c1-23(2)17-31(48-43(63)33(22-38(58)59)50-42(62)32(18-24(3)4)49-41(61)29(46)13-15-36(54)55)34(52)19-26(7)40(60)51-39(25(5)6)44(64)47-30(14-16-37(56)57)35(53)21-28(45(65)66)20-27-11-9-8-10-12-27/h8-12,23-26,28-34,39,52H,13-22,46H2,1-7H3,(H,47,64)(H,48,63)(H,49,61)(H,50,62)(H,51,60)(H,54,55)(H,56,57)(H,58,59)(H,65,66)/t26-,28-,29+,30+,31+,32+,33+,34+,39+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity against Beta-secretase


Bioorg Med Chem Lett 14: 4843-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.044
BindingDB Entry DOI: 10.7270/Q2M32WJX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50128034
PNG
(4-[2-(5-{2-[2-(2-Amino-4-carboxy-butyrylamino)-4-m...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(O)=O)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C44H69N7O15/c1-22(2)17-29(47-42(63)31(21-36(57)58)49-41(62)30(18-23(3)4)48-39(60)27(45)13-15-34(53)54)33(52)19-25(7)38(59)51-37(24(5)6)43(64)46-28(14-16-35(55)56)40(61)50-32(44(65)66)20-26-11-9-8-10-12-26/h8-12,22-25,27-33,37,52H,13-21,45H2,1-7H3,(H,46,64)(H,47,63)(H,48,60)(H,49,62)(H,50,61)(H,51,59)(H,53,54)(H,55,56)(H,57,58)(H,65,66)/t25-,27+,28+,29+,30+,31+,32?,33+,37+/m1/s1
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0.320n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Binding affinity for human brain memapsin 2 beta-Secretase (BACE)


J Med Chem 46: 2074-82 (2003)


Article DOI: 10.1021/jm020513b
BindingDB Entry DOI: 10.7270/Q2SN09P0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398473
PNG
(CHEMBL2179137)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)CCn3cc(CC)c(c1)c23)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C33H47N5O5S/c1-6-11-29(39)30(33(41)35-19-22(3)4)34-20-26(16-23-12-9-8-10-13-23)36-32(40)25-17-27-24(7-2)21-38-14-15-44(42,43)37(5)28(18-25)31(27)38/h8-10,12-13,17-18,21-22,26,29-30,34,39H,6-7,11,14-16,19-20H2,1-5H3,(H,35,41)(H,36,40)/t26-,29-,30-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50398471
PNG
(CHEMBL2179140)
Show SMILES CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2N(C)S(=O)(=O)C3(CC3)Cn3cc(CC)c(c1)c23)C(=O)NC(C)C |r|
Show InChI InChI=1S/C34H47N5O5S/c1-6-11-29(40)30(33(42)36-22(3)4)35-19-26(16-23-12-9-8-10-13-23)37-32(41)25-17-27-24(7-2)20-39-21-34(14-15-34)45(43,44)38(5)28(18-25)31(27)39/h8-10,12-13,17-18,20,22,26,29-30,35,40H,6-7,11,14-16,19,21H2,1-5H3,(H,36,42)(H,37,41)/t26-,29-,30-/m0/s1
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0.470n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 expressed in Escherichia coli using Arg- Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(Dabcyl)-Arg as substrate by f...


J Med Chem 55: 9195-207 (2012)


Article DOI: 10.1021/jm3008823
BindingDB Entry DOI: 10.7270/Q23F4QT0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258899
PNG
(US9499502, 9)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F |r|
Show InChI InChI=1/C19H19Cl2FN4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-14(12)22)25-16(27)15-13(21)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/s2
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242250
PNG
(US9416129, 28)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1Cl)-c1cc(F)cc(c1)-c1nnco1 |r|
Show InChI InChI=1/C17H15ClFN5O3S2/c1-17(7-29(25,26)24(2)16(20)22-17)14-12(18)6-13(28-14)9-3-10(5-11(19)4-9)15-23-21-8-27-15/h3-6,8H,7H2,1-2H3,(H2,20,22)/t17-/s2
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0.5 -54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258901
PNG
(US9499502, 9b)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r|
Show InChI InChI=1/C20H20FN5O3S/c1-19(2)18(23)26-20(3,11-30(19,28)29)14-8-13(5-6-15(14)21)25-17(27)16-7-4-12(9-22)10-24-16/h4-8,10H,11H2,1-3H3,(H2,23,26)(H,25,27)/t20-/s2
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<0.5<-54.0n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258909
PNG
(US9499502, 9j)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F |r|
Show InChI InChI=1/C18H20F3N5O3S/c1-17(2)15(22)24-18(3,9-30(17,28)29)11-8-10(4-5-12(11)19)23-14(27)13-6-7-26(25-13)16(20)21/h4-8,16H,9H2,1-3H3,(H2,22,24)(H,23,27)/t18-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258902
PNG
(US9499502, 9c)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(OC(F)F)cn2)ccc1F |r|
Show InChI InChI=1/C20H21F3N4O4S/c1-19(2)17(24)27-20(3,10-32(19,29)30)13-8-11(4-6-14(13)21)26-16(28)15-7-5-12(9-25-15)31-18(22)23/h4-9,18H,10H2,1-3H3,(H2,24,27)(H,26,28)/t20-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258897
PNG
(US9499502, 7)
Show SMILES CC1(C)C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ncc(Cl)cc2F)ccc1F |r|
Show InChI InChI=1/C19H19ClF2N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/s2
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0.600 -53.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
bace-1


(Homo sapiens (Human))
BDBM335454
PNG
((3R,6S)-5-amino-3-(5-((2-(but- 2-yn-1-yloxy)pyrido...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2n1 |r,c:33|
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0.650n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258896
PNG
(US9499502, 6)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ccc(cn2)C(F)(F)F)ccc1F |r|
Show InChI InChI=1/C20H20F4N4O3S/c1-18(2)17(25)28-19(3,10-32(18,30)31)13-8-12(5-6-14(13)21)27-16(29)15-7-4-11(9-26-15)20(22,23)24/h4-9H,10H2,1-3H3,(H2,25,28)(H,27,29)/t19-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258904
PNG
(US9499502, 9e)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2cnc(cn2)C(F)(F)F)ccc1F |r|
Show InChI InChI=1/C19H19F4N5O3S/c1-17(2)16(24)28-18(3,9-32(17,30)31)11-6-10(4-5-12(11)20)27-15(29)13-7-26-14(8-25-13)19(21,22)23/h4-8H,9H2,1-3H3,(H2,24,28)(H,27,29)/t18-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258893
PNG
(US9499502, 3)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@]1(C)CS(=O)(=O)C(C)(C)C(=N)N1 |r|
Show InChI InChI=1/C19H22FN5O4S/c1-18(2)17(21)25-19(3,10-30(18,27)28)12-7-11(5-6-13(12)20)24-16(26)14-8-23-15(29-4)9-22-14/h5-9H,10H2,1-4H3,(H2,21,25)(H,24,26)/t19-/s2
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0.700 -53.1n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
bace-1


(Homo sapiens (Human))
BDBM335447
PNG
((3R,6S)-5-amino-3-(2-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cc(c(F)cn3)[C@]3(C)CS(=O)(=O)[C@@](C)(C4CC4)C(N)=N3)nccc2c1 |r,c:32|
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0.790n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317048
PNG
(CHEMBL1097342 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-22-6-4-8-30(14-22)48(45,46)40-11-9-38-32(20-40)33(42)31(17-24-15-27(36)19-28(37)16-24)39-34(43)25-12-23(2)13-26(18-25)35(44)41-10-5-7-29(41)21-47-3/h4,6,8,12-16,18-19,29,31-33,38,42H,5,7,9-11,17,20-21H2,1-3H3,(H,39,43)/t29-,31+,32-,33+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50267285
PNG
(CHEMBL445804 | tert-butyl (6S,9R,11S,12S,15S,18S)-...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C34H65N5O7S/c1-19(2)16-25(26(40)17-23(9)29(41)38-27(21(5)6)31(43)35-18-20(3)4)37-30(42)24(14-15-47-13)36-32(44)28(22(7)8)39-33(45)46-34(10,11)12/h19-28,40H,14-18H2,1-13H3,(H,35,43)(H,36,44)(H,37,42)(H,38,41)(H,39,45)/t23-,24+,25+,26+,27+,28+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant memapsin 2


J Med Chem 52: 2163-76 (2009)


Article DOI: 10.1021/jm900064c
BindingDB Entry DOI: 10.7270/Q2KS6RF1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM242270
PNG
(US9416129, 48)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1sc(cc1F)-c1cccc(c1)-c1ncno1 |r|
Show InChI InChI=1/C17H16FN5O3S2/c1-17(8-28(24,25)23(2)16(19)22-17)14-12(18)7-13(27-14)10-4-3-5-11(6-10)15-20-9-21-26-15/h3-7,9H,8H2,1-2H3,(H2,19,22)/t17-/s2
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0.870 -52.6n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Varying concentrations of inhibitors at 3× the final desired concentration in a volume of 10 μl are preincubated with purified human BACE1 c...


US Patent US9416129 (2016)


BindingDB Entry DOI: 10.7270/Q2HM57C6
More data for this
Ligand-Target Pair
bace-1


(Homo sapiens (Human))
BDBM335466
PNG
((3R,6S)-5-amino-6- cyclopropyl-3-(5-fluoro-2-((3- ...)
Show SMILES C[C@]1(CS(=O)(=O)[C@@](C)(C2CC2)C(N)=N1)c1cc(Nc2nccc3cc(O)cnc23)ncc1F |r,c:13|
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0.890n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM258892
PNG
(US9499502, 2)
Show SMILES C[C@]1(CS(=O)(=O)C(C)(C)C(=N)N1)c1cc(NC(=O)c2ncc(F)cc2F)ccc1F |r|
Show InChI InChI=1/C19H19F3N4O3S/c1-18(2)17(23)26-19(3,9-30(18,28)29)12-7-11(4-5-13(12)21)25-16(27)15-14(22)6-10(20)8-24-15/h4-8H,9H2,1-3H3,(H2,23,26)(H,25,27)/t19-/s2
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0.900 -52.5n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9499502 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7FJJ
More data for this
Ligand-Target Pair
bace-1


(Homo sapiens (Human))
BDBM335448
PNG
((3R,6S)-5-amino-3-(5-((3-(but- 2-yn-1-yloxy)-1,7-n...)
Show SMILES CC#CCOc1cnc2c(Nc3cnc(F)c(c3)[C@]3(C)CS(=O)(=O)[C@@](CF)(C4CC4)C(N)=N3)nccc2c1 |r,c:33|
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0.910n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US9732088 (2017)


BindingDB Entry DOI: 10.7270/Q2XD13S2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/s2
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0.949 -52.4n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monit...


US Patent US9029362 (2015)


BindingDB Entry DOI: 10.7270/Q2X63KP6
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM143218
PNG
(US8940748, 34 | US9029362, 34 | US9687494, 34)
Show SMILES CN1C(=N)N[C@@](C)(CS1(=O)=O)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r|
Show InChI InChI=1/C17H17ClFN5O3S/c1-17(9-28(26,27)24(2)16(20)23-17)12-7-11(4-5-13(12)19)22-15(25)14-6-3-10(18)8-21-14/h3-8H,9H2,1-2H3,(H2,20,23)(H,22,25)/t17-/s2
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0.949n/an/an/an/an/an/a5.01n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDi...


US Patent US8940748 (2015)


BindingDB Entry DOI: 10.7270/Q2ZC81MM
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM236596
PNG
(US9365589, 1w)
Show SMILES CC1(C)C(=N)N[C@]2(COC[C@H]2S1(=O)=O)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F |r|
Show InChI InChI=1/C22H22FN5O5S/c1-4-7-33-18-10-25-16(9-26-18)19(29)27-13-5-6-15(23)14(8-13)22-12-32-11-17(22)34(30,31)21(2,3)20(24)28-22/h1,5-6,8-10,17H,7,11-12H2,2-3H3,(H2,24,28)(H,27,29)/t17-,22-/s2
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9365589 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28V2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM236594
PNG
(US9365589, 1u)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(c1)[C@]12COC[C@H]1S(=O)(=O)C(C)(C)C(=N)N2)C#N |r|
Show InChI InChI=1/C22H22FN5O4S/c1-12-6-13(8-24)9-26-18(12)19(29)27-14-4-5-16(23)15(7-14)22-11-32-10-17(22)33(30,31)21(2,3)20(25)28-22/h4-7,9,17H,10-11H2,1-3H3,(H2,25,28)(H,27,29)/t17-,22-/s2
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
This assay monitors the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7...


US Patent US9365589 (2016)


BindingDB Entry DOI: 10.7270/Q2QZ28V2
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317027
PNG
(CHEMBL1097321 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1 |r|
Show InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14-26(20-27)34(43)39-31(19-25-17-28(36)21-29(37)18-25)33(42)32-22-41(13-10-38-32)47(45,46)30-9-7-8-23(3)16-30/h7-9,14-18,20-21,31-33,38,42H,5-6,10-13,19,22H2,1-4H3,(H,39,43)/t31-,32+,33-/m0/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317060
PNG
(CHEMBL1097353 | N-((1S,2S)-1-((R)-4-(benzylsulfony...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H42F2N4O6S/c1-23-13-26(18-27(14-23)35(44)41-11-6-9-30(41)21-47-2)34(43)39-31(17-25-15-28(36)19-29(37)16-25)33(42)32-20-40(12-10-38-32)48(45,46)22-24-7-4-3-5-8-24/h3-5,7-8,13-16,18-19,30-33,38,42H,6,9-12,17,20-22H2,1-2H3,(H,39,43)/t30-,31+,32-,33+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317058
PNG
(CHEMBL1097351 | N-((1S,2S)-1-((R)-4-(5-chlorothiop...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccc(Cl)s1 |r|
Show InChI InChI=1S/C32H37ClF2N4O6S2/c1-19-10-21(15-22(11-19)32(42)39-8-3-4-25(39)18-45-2)31(41)37-26(14-20-12-23(34)16-24(35)13-20)30(40)27-17-38(9-7-36-27)47(43,44)29-6-5-28(33)46-29/h5-6,10-13,15-16,25-27,30,36,40H,3-4,7-9,14,17-18H2,1-2H3,(H,37,41)/t25-,26+,27-,30+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317056
PNG
(CHEMBL1097349 | N-((1S,2S)-1-((R)-4-(3-chloropheny...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H39ClF2N4O6S/c1-21-11-23(16-24(12-21)34(44)41-9-4-6-28(41)20-47-2)33(43)39-30(15-22-13-26(36)18-27(37)14-22)32(42)31-19-40(10-8-38-31)48(45,46)29-7-3-5-25(35)17-29/h3,5,7,11-14,16-18,28,30-32,38,42H,4,6,8-10,15,19-20H2,1-2H3,(H,39,43)/t28-,30+,31-,32+/m1/s1
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1n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317055
PNG
(CHEMBL1097348 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccc1 |r|
Show InChI InChI=1S/C34H40F2N4O6S/c1-22-13-24(18-25(14-22)34(43)40-11-6-7-28(40)21-46-2)33(42)38-30(17-23-15-26(35)19-27(36)16-23)32(41)31-20-39(12-10-37-31)47(44,45)29-8-4-3-5-9-29/h3-5,8-9,13-16,18-19,28,30-32,37,41H,6-7,10-12,17,20-21H2,1-2H3,(H,38,42)/t28-,30+,31-,32+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317052
PNG
(CHEMBL1097346 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N(C)S(C)(=O)=O |r|
Show InChI InChI=1S/C31H39F2N5O6S2/c1-5-34-25-15-22(16-26(18-25)37(3)45(4,41)42)31(40)36-28(14-21-12-23(32)17-24(33)13-21)30(39)29-19-38(10-9-35-29)46(43,44)27-8-6-7-20(2)11-27/h6-8,11-13,15-18,28-30,34-35,39H,5,9-10,14,19H2,1-4H3,(H,36,40)/t28-,29+,30-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317051
PNG
(CHEMBL1097345 | N-[(1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H41F2N5O6S2/c1-3-36-27-17-24(18-28(20-27)40-10-4-5-12-47(40,43)44)33(42)38-30(16-23-14-25(34)19-26(35)15-23)32(41)31-21-39(11-9-37-31)48(45,46)29-8-6-7-22(2)13-29/h6-8,13-15,17-20,30-32,36-37,41H,3-5,9-12,16,21H2,1-2H3,(H,38,42)/t30-,31+,32-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317050
PNG
(1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(...)
Show SMILES C[C@@H](NC(=O)c1cc(cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1cccc(C)c1)N1CCCCS1(=O)=O)c1ccccc1 |r|
Show InChI InChI=1S/C40H45F2N5O7S2/c1-26-9-8-12-35(17-26)56(53,54)46-15-13-43-37(25-46)38(48)36(20-28-18-32(41)24-33(42)19-28)45-40(50)31-21-30(39(49)44-27(2)29-10-4-3-5-11-29)22-34(23-31)47-14-6-7-16-55(47,51)52/h3-5,8-12,17-19,21-24,27,36-38,43,48H,6-7,13-16,20,25H2,1-2H3,(H,44,49)(H,45,50)/t27-,36+,37-,38+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM256808
PNG
(US9489013, 79)
Show SMILES CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)[C@]2(CCN(C2)S(=O)(=O)C2CC2)S1(=O)=O |r|
Show InChI InChI=1/C23H26F2N6O5S2/c1-22(17-11-15(4-7-18(17)25)28-20(32)19-8-3-14(24)12-27-19)23(38(35,36)30(2)21(26)29-22)9-10-31(13-23)37(33,34)16-5-6-16/h3-4,7-8,11-12,16H,5-6,9-10,13H2,1-2H3,(H2,26,29)(H,28,32)/t22-,23-/s2
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9489013 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81C18
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM227970
PNG
(US10047098, 3)
Show SMILES COC[C@H]1C[C@H]2C(=O)N(C)C(=N)N[C@]2(CO1)c1cc(Oc2ncccc2F)c(F)cc1F |r|
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1n/an/an/an/an/an/a5.0n/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10047098 (2018)


BindingDB Entry DOI: 10.7270/Q2V69MMC
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM256789
PNG
(US9489013, 60)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(C1)S(=O)(=O)C1CC1 |r|
Show InChI InChI=1/C24H29FN6O6S2/c1-23(18-12-15(4-8-19(18)25)28-21(32)20-9-5-16(37-3)13-27-20)24(39(35,36)30(2)22(26)29-23)10-11-31(14-24)38(33,34)17-6-7-17/h4-5,8-9,12-13,17H,6-7,10-11,14H2,1-3H3,(H2,26,29)(H,28,32)/t23-,24-/s2
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9489013 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81C18
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM256786
PNG
(US9489013, 57)
Show SMILES COc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)NC(=N)N(C)S(=O)(=O)[C@@]11CCN(C1)S(=O)(=O)CC(C)C |r|
Show InChI InChI=1/C25H33FN6O6S2/c1-16(2)14-39(34,35)32-11-10-25(15-32)24(3,30-23(27)31(4)40(25,36)37)19-12-17(6-8-20(19)26)29-22(33)21-9-7-18(38-5)13-28-21/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H2,27,30)(H,29,33)/t24-,25-/s2
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1 -52.2n/an/an/an/an/a5.030



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A homogeneous time-resolved FRET assay can be used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay mo...


US Patent US9489013 (2016)


BindingDB Entry DOI: 10.7270/Q2Q81C18
More data for this
Ligand-Target Pair
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